2-methylpropyl 4-(hydroxymethyl)benzoate

C12H16O3 — CID 150293038

IUPAC2-methylpropyl 4-(hydroxymethyl)benzoate
SMILESCC(C)COC(=O)c1ccc(CO)cc1
InChIInChI=1S/C12H16O3/c1-9(2)8-15-12(14)11-5-3-10(7-13)4-6-11/h3-6,9,13H,7-8H2,1-2H3
InChIKeyGHZQXUBZQYXSFY-UHFFFAOYSA-N
MW208.26 g/mol
LogP1.99
Rot. Bonds4

About 2-methylpropyl 4-(hydroxymethyl)benzoate

2-methylpropyl 4-(hydroxymethyl)benzoate (PubChem CID 150293038) has the molecular formula C12H16O3 and a molecular weight of 208.26 g/mol. Its IUPAC name is 2-methylpropyl 4-(hydroxymethyl)benzoate.

Molecular Properties

Compound Name2-methylpropyl 4-(hydroxymethyl)benzoate
PubChem CID150293038
Molecular FormulaC12H16O3
Molecular Weight208.26 g/mol
Exact Mass208.11
IUPAC Name2-methylpropyl 4-(hydroxymethyl)benzoate
SMILESCC(C)COC(=O)c1ccc(CO)cc1
InChIInChI=1S/C12H16O3/c1-9(2)8-15-12(14)11-5-3-10(7-13)4-6-11/h3-6,9,13H,7-8H2,1-2H3
InChIKeyGHZQXUBZQYXSFY-UHFFFAOYSA-N
XLogP1.99
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.26
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-methylpropyl 4-aminobenzoate
CID 23616374
2-methylpropyl 4-(2-amino-2-sulfanylideneethyl)benzoate
CID 82179702
cesium 4-(2-methylpropoxycarbonyl)benzoate
CID 175246197
ethyl 4-(hydroxymethyl)benzoate;methane
CID 162096711
propan-2-yl 4-(hydroxymethyl)benzoate
CID 78907782
2-methylpropyl 4-(113C)methylidyneazaniumylbenzoate
CID 101210960
4-hydroxybenzoic acid;2-methylpropyl 4-hydroxybenzoate
CID 159405948
2-methylpropyl 4-methylsulfonylbenzoate
CID 19433711
2-methylpropyl 4-(piperidin-1-ylmethyl)benzoate
CID 18710312
2-methylpropyl 4-hydroxybenzoate;propan-2-yl 4-hydroxybenzoate
CID 70155942
2-methylpropyl 4-[(4-fluorophenyl)methoxy]benzoate
CID 82186361
2-methylpropyl benzoate;2-methylpropyl 2-methylpropanoate
CID 174922501

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 4-(hydroxymethyl)benzoate?
The IUPAC name of 2-methylpropyl 4-(hydroxymethyl)benzoate (CID 150293038) is 2-methylpropyl 4-(hydroxymethyl)benzoate.
What is the SMILES notation for 2-methylpropyl 4-(hydroxymethyl)benzoate?
The canonical SMILES for 2-methylpropyl 4-(hydroxymethyl)benzoate is CC(C)COC(=O)c1ccc(CO)cc1.
What is the InChIKey of 2-methylpropyl 4-(hydroxymethyl)benzoate?
The InChIKey is GHZQXUBZQYXSFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O3/c1-9(2)8-15-12(14)11-5-3-10(7-13)4-6-11/h3-6,9,13H,7-8H2,1-2H3.
What are the key properties of 2-methylpropyl 4-(hydroxymethyl)benzoate?
2-methylpropyl 4-(hydroxymethyl)benzoate has a molecular weight of 208.26 g/mol, XLogP of 1.99, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 4-(hydroxymethyl)benzoate is sourced from PubChem (CID 150293038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).